4-[4-(4-bromanyl-3-methyl-phenyl)piperidin-1-yl]sulfonyl-1-(phenylmethyl)piperidine-4-carboxylic acid

Systemtic Name: 4-[4-(4-bromanyl-3-methyl-phenyl)piperidin-1-yl]sulfonyl-1-(phenylmethyl)piperidine-4-carboxylic acid Openeye Name: 1-benzyl-4-[[4-(4-bromo-3-methyl-phenyl)-1-piperidyl]sulfonyl]piperidine-4-carboxylic acid CAS Name: 4-[[4-(4-bromo-3-methylphenyl)-1-piperidinyl]sulfonyl]-1-(phenylmethyl)-4-piperidinecarboxylic acid IUPAC Name: 1-benzyl-4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid Traditional Name: 1-benzyl-4-[4-(4-bromo-3-methyl-phenyl)piperidino]sulfonyl-isonipecotic acid Formula: C25H31BrN2O4S MolecularWeight: 535.49364

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C2CCN(CC2)S(=O)(=O)C3(CCN(CC3)CC4=CC=CC=C4)C(=O)O)Br

Isomeric SMILES

CC1=C(C=CC(=C1)C2CCN(CC2)S(=O)(=O)C3(CCN(CC3)CC4=CC=CC=C4)C(=O)O)Br

InChI

InChI=1S/C25H31BrN2O4S/c1-19-17-22(7-8-23(19)26)21-9-13-28(14-10-21)33(31,32)25(24(29)30)11-15-27(16-12-25)18-20-5-3-2-4-6-20/h2-8,17,21H,9-16,18H2,1H3,(H,29,30)